1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea

C17H27N3O2 — CID 111630142

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESCN(C)c1ccc(CNC(=O)NC2CCCCC2CO)cc1
InChIInChI=1S/C17H27N3O2/c1-20(2)15-9-7-13(8-10-15)11-18-17(22)19-16-6-4-3-5-14(16)12-21/h7-10,14,16,21H,3-6,11-12H2,1-2H3,(H2,18,19,22)
InChIKeyXIPSWHOHJDOPTL-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.10
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea

1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 111630142) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
PubChem CID111630142
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESCN(C)c1ccc(CNC(=O)NC2CCCCC2CO)cc1
InChIInChI=1S/C17H27N3O2/c1-20(2)15-9-7-13(8-10-15)11-18-17(22)19-16-6-4-3-5-14(16)12-21/h7-10,14,16,21H,3-6,11-12H2,1-2H3,(H2,18,19,22)
InChIKeyXIPSWHOHJDOPTL-UHFFFAOYSA-N
XLogP2.10
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630802
1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329057
1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 97329056
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 97008021
1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265
N-[2-(bromomethyl)cyclohexyl]-4-(dimethylamino)benzamide
CID 106367084
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 111631177
4-[(cyclooctylcarbamoylamino)methyl]-N,N-dimethylbenzamide
CID 86992768
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
1-[[4-[(1R)-1-aminoethyl]phenyl]methyl]-3-[2-(aminomethyl)cyclopentyl]urea
CID 167802021

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea (CID 111630142) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea is CN(C)c1ccc(CNC(=O)NC2CCCCC2CO)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is XIPSWHOHJDOPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-20(2)15-9-7-13(8-10-15)11-18-17(22)19-16-6-4-3-5-14(16)12-21/h7-10,14,16,21H,3-6,11-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 111630142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).